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CHEMBRIDGE-ZINC00295429

 MMsINC code: MMs00602903
Type: Neutral
Formula: C14H10BrN3O
SMILES:   Brc1cc(\C=N\c2[nH]c3c(n2)cccc3)c(O)cc1
InChI:   InChI=1/C14H10BrN3O/c15-10-5-6-13(19)9(7-10)8-16-14-17-11-3-1-2-4-12(11)18-14/h1-8,19H,(H,17,18)/b16-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.158 g/mol  logS: -5.0595  SlogP: 3.7816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0014209  Sterimol/B1: 2.16534  Sterimol/B2: 2.21307  Sterimol/B3: 3.56144
  Sterimol/B4: 5.12822  Sterimol/L: 16.2174 
 
 Surface and Volume Properties
  Accessible surface: 511.303  Positive charged surface: 256.365  Negative charged surface: 254.937  Volume: 254.5
  Hydrophobic surface: 394.736  Hydrophilic surface: 116.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.